Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3NO2 | Methane, nitro- | 125.3 | 125.0 | 0.3 |
CH3ONO | Methyl nitrite | 114.8 | 116.5 | -1.7 |
HNO3 | Nitric acid | 115.1 | 115.7 | -0.6 |
HNO3 | Nitric acid | 130.3 | 130.3 | -0.0 |
HNO3 | Nitric acid | 113.9 | 114.1 | -0.2 |
FNO2 | Nitryl fluoride | 136.0 | 136.1 | -0.1 |
NO2 | Nitrogen dioxide | 134.1 | 134.7 | -0.6 |
N2O4 | Dinitrogen tetroxide | 135.4 | 134.8 | 0.6 |
ClNO2 | Nitryl chloride | 130.6 | 132.9 | -2.3 |
B3PW91/aug-cc-pVTZ for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClNO2 | Nitryl chloride | -2.3 |
Most positive difference | N2O4 | Dinitrogen tetroxide | 0.6 |